6-tert-butyl-3-[(4-chlorophenyl)methyl]-2,4-dihydro-1,3-benzoxazine

C19H22ClNO — CID 939076

IUPAC6-tert-butyl-3-[(4-chlorophenyl)methyl]-2,4-dihydro-1,3-benzoxazine
SMILESCC(C)(C)c1ccc2c(c1)CN(Cc1ccc(Cl)cc1)CO2
InChIInChI=1S/C19H22ClNO/c1-19(2,3)16-6-9-18-15(10-16)12-21(13-22-18)11-14-4-7-17(20)8-5-14/h4-10H,11-13H2,1-3H3
InChIKeyPDSVCVIYQCAHPK-UHFFFAOYSA-N
MW315.84 g/mol
LogP4.99
Rot. Bonds2

About 6-tert-butyl-3-[(4-chlorophenyl)methyl]-2,4-dihydro-1,3-benzoxazine

6-tert-butyl-3-[(4-chlorophenyl)methyl]-2,4-dihydro-1,3-benzoxazine (PubChem CID 939076) has the molecular formula C19H22ClNO and a molecular weight of 315.84 g/mol. Its IUPAC name is 6-tert-butyl-3-[(4-chlorophenyl)methyl]-2,4-dihydro-1,3-benzoxazine.

Molecular Properties

Compound Name6-tert-butyl-3-[(4-chlorophenyl)methyl]-2,4-dihydro-1,3-benzoxazine
PubChem CID939076
Molecular FormulaC19H22ClNO
Molecular Weight315.84 g/mol
Exact Mass315.14
IUPAC Name6-tert-butyl-3-[(4-chlorophenyl)methyl]-2,4-dihydro-1,3-benzoxazine
SMILESCC(C)(C)c1ccc2c(c1)CN(Cc1ccc(Cl)cc1)CO2
InChIInChI=1S/C19H22ClNO/c1-19(2,3)16-6-9-18-15(10-16)12-21(13-22-18)11-14-4-7-17(20)8-5-14/h4-10H,11-13H2,1-3H3
InChIKeyPDSVCVIYQCAHPK-UHFFFAOYSA-N
XLogP4.99
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.84
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Diclofensine
CID 68871
3-(4-chlorobenzyl)-6-ethoxy-3,4-dihydro-2H-1,3-benzoxazine
CID 945743
6-tert-Butyl-3-cyclohexyl-3,4-dihydro-2H-1,3-benzoxazine
CID 227114
6-Chloro-3-cyclohexyl-3,4-dihydro-2H-1,3-benzoxazine
CID 543980
3-(2-chlorobenzyl)-5,7-dimethyl-3,4-dihydro-2H-1,3-benzoxazine
CID 866779
1-[(2-Chlorophenyl)methyl]-4-(2-methoxyphenyl)piperidine
CID 2802689
6-chloro-7-methoxy-2-methyl-1-phenyl-3,4-dihydro-1H-isoquinoline
CID 14198577
8-(2-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 12611025
1-[[4-Chloro-3-(2-methoxyphenyl)phenyl]methyl]-4-methylpiperidine
CID 134155651
N-[[4-chloro-3-(2-methoxyphenyl)phenyl]methyl]propan-1-amine
CID 166628347
N-[[4-chloro-3-(2-methoxyphenyl)phenyl]methyl]-N-propylpropan-1-amine
CID 166630505
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CID 166634151

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-3-[(4-chlorophenyl)methyl]-2,4-dihydro-1,3-benzoxazine?
The IUPAC name of 6-tert-butyl-3-[(4-chlorophenyl)methyl]-2,4-dihydro-1,3-benzoxazine (CID 939076) is 6-tert-butyl-3-[(4-chlorophenyl)methyl]-2,4-dihydro-1,3-benzoxazine.
What is the SMILES notation for 6-tert-butyl-3-[(4-chlorophenyl)methyl]-2,4-dihydro-1,3-benzoxazine?
The canonical SMILES for 6-tert-butyl-3-[(4-chlorophenyl)methyl]-2,4-dihydro-1,3-benzoxazine is CC(C)(C)c1ccc2c(c1)CN(Cc1ccc(Cl)cc1)CO2.
What is the InChIKey of 6-tert-butyl-3-[(4-chlorophenyl)methyl]-2,4-dihydro-1,3-benzoxazine?
The InChIKey is PDSVCVIYQCAHPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClNO/c1-19(2,3)16-6-9-18-15(10-16)12-21(13-22-18)11-14-4-7-17(20)8-5-14/h4-10H,11-13H2,1-3H3.
What are the key properties of 6-tert-butyl-3-[(4-chlorophenyl)methyl]-2,4-dihydro-1,3-benzoxazine?
6-tert-butyl-3-[(4-chlorophenyl)methyl]-2,4-dihydro-1,3-benzoxazine has a molecular weight of 315.84 g/mol, XLogP of 4.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-3-[(4-chlorophenyl)methyl]-2,4-dihydro-1,3-benzoxazine is sourced from PubChem (CID 939076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).